These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

159 related articles for article (PubMed ID: 24477800)

  • 1. The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.
    Muddana HS; Sapra NV; Fenley AT; Gilson MK
    J Comput Aided Mol Des; 2014 Mar; 28(3):277-87. PubMed ID: 24477800
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent Pairs.
    Mecklenfeld A; Raabe G
    J Chem Theory Comput; 2017 Dec; 13(12):6266-6274. PubMed ID: 29125770
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL; Dumont E; Chodera JD; Dill KA
    J Phys Chem B; 2007 Mar; 111(9):2242-54. PubMed ID: 17291029
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect.
    Jia X; Li P
    J Phys Chem B; 2019 Feb; 123(5):1139-1148. PubMed ID: 30628452
    [TBL] [Abstract][Full Text] [Related]  

  • 5. GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions.
    Mecklenfeld A; Raabe G
    ADMET DMPK; 2020; 8(3):274-296. PubMed ID: 35300308
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy.
    Jia X
    J Comput Chem; 2019 Dec; 40(32):2801-2809. PubMed ID: 31433076
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
    Beckstein O; Fourrier A; Iorga BI
    J Comput Aided Mol Des; 2014 Mar; 28(3):265-76. PubMed ID: 24557853
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge.
    Meunier A; Truchon JF
    J Comput Aided Mol Des; 2010 Apr; 24(4):361-72. PubMed ID: 20354893
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge.
    Li L; Dill KA; Fennell CJ
    J Comput Aided Mol Des; 2014 Mar; 28(3):259-64. PubMed ID: 24474161
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Alchemical prediction of hydration free energies for SAMPL.
    Mobley DL; Liu S; Cerutti DS; Swope WC; Rice JE
    J Comput Aided Mol Des; 2012 May; 26(5):551-62. PubMed ID: 22198475
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.
    König G; Pickard FC; Mei Y; Brooks BR
    J Comput Aided Mol Des; 2014 Mar; 28(3):245-57. PubMed ID: 24504703
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
    Genheden S; Cabedo Martinez AI; Criddle MP; Essex JW
    J Comput Aided Mol Des; 2014 Mar; 28(3):187-200. PubMed ID: 24488307
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.
    Park H
    J Comput Aided Mol Des; 2014 Mar; 28(3):175-86. PubMed ID: 24554191
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
    Mikulskis P; Cioloboc D; Andrejić M; Khare S; Brorsson J; Genheden S; Mata RA; Söderhjelm P; Ryde U
    J Comput Aided Mol Des; 2014 Apr; 28(4):375-400. PubMed ID: 24700414
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
    Sandberg L
    J Comput Aided Mol Des; 2014 Mar; 28(3):211-9. PubMed ID: 24550133
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
    Beckstein O; Iorga BI
    J Comput Aided Mol Des; 2012 May; 26(5):635-45. PubMed ID: 22187140
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
    König G; Pickard FC; Huang J; Thiel W; MacKerell AD; Brooks BR; York DM
    Molecules; 2018 Oct; 23(10):. PubMed ID: 30347691
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.
    Cerutti DS; Rice JE; Swope WC; Case DA
    J Phys Chem B; 2013 Feb; 117(8):2328-38. PubMed ID: 23379664
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Surveying implicit solvent models for estimating small molecule absolute hydration free energies.
    Knight JL; Brooks CL
    J Comput Chem; 2011 Oct; 32(13):2909-23. PubMed ID: 21735452
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
    Manzoni F; Söderhjelm P
    J Comput Aided Mol Des; 2014 Mar; 28(3):235-44. PubMed ID: 24577872
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.